Vibrational free energy calculator using the Stiffness VS Length method 3.48, by Axel van de Walle
-l=[string] Input file defining the lattice (defaults: lat.in, ../lat.in, str.out)
-us=[string] Input file defining the unrelaxed structure (default: str.out)
-rs=[string] Input file defining the relaxed structure (default: str_relax.out)
-sp=[string] Input file defining the springs (default: slspring.out)
-m=[string] Input file defining the atomic masses (default: ${atatdir}/data/masses.in)
-b=[real] Bulk modulus (Default: 0)
-bf=[string] Bulk modulus file (Default: )
-ms=[real] Maximum stretching of the lattice parameter (default: 0.05)
-ns=[int] Number of lattice parameter stretching step (default: 1 => harmonic approximation)
-T0=[real] Minimum temperature (default: 0)
-T1=[real] Maximum temperature (default: 2000)
-dT=[real] Temperature step (default: 100)
-kp=[real] Number of k-points per reciprocal atom (default: 1000)
-s0 Use a gamma-centered k-point mesh (default shift: 1/2 1/2 1/2) (Default: Off)
-sx=[real] k-point shift (along 1st recip lat. vect.) (Default: 0.5)
-sy=[real] k-point shift (along 2nd recip lat. vect.) (Default: 0.5)
-sz=[real] k-point shift (along 3rd recip lat. vect.) (Default: 0.5)
-hp=[real] Planck's constant (default in (eV s))
-kb=[real] Boltzman's constant (default in eV/K)
-cfk=[real] Conversion factor for force constants into energy/dist^2 (default: converts eV/A^2
into J/m^2)
-mu=[real] Mass units (default: converts a.u. mass into kg)
-rl=[real] Robust Length algorithm parameter for soft modes (beta) (Default: 0)
-pa Output free energy per atom instead of per unit cell (Default: Off)
-sc=[real] Correction factor if spectator ion are present (default: 1)
-fn Force continuation of calculations even if unstable (Default: Off)
-df=[string] Phonon dispersion curve calculation input file. (Default: )
-sf=[string] Extra strain file (Default: )
-msl=[real] Maximum spring length (Default: Off)
-sig=[int] Number of significant digits to print in output files (Default: 5)
-up=[string] User-specified Potential Plug-in (optional) (Default: )
-d Use all default values (Default: Off)
-h Display more help (Default: Off)
avdw@alum.mit.edu Wed, Dec 6, 2023 12:55:16 PM